(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C35H49N7O17S2 — CID 155138474

IUPAC(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESC[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSCCOC(N)=O)C(=O)O)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H49N7O17S2/c1-18(37-25(43)11-8-20(31(51)52)41-35(58)42-21(32(53)54)9-12-27(45)46)7-10-26(44)38-23(16-28(47)48)30(50)39-22(15-19-5-3-2-4-6-19)29(49)40-24(33(55)56)17-61-60-14-13-59-34(36)57/h2-6,18,20-24H,7-17H2,1H3,(H2,36,57)(H,37,43)(H,38,44)(H,39,50)(H,40,49)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H2,41,42,58)/t18-,20+,21+,22+,23+,24+/m1/s1
InChIKeyBJZZOWDRCCPYNL-RMCGQVEASA-N
MW903.94 g/mol
LogP-1.14
Rot. Bonds30

About (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 155138474) has the molecular formula C35H49N7O17S2 and a molecular weight of 903.94 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID155138474
Molecular FormulaC35H49N7O17S2
Molecular Weight903.94 g/mol
Exact Mass903.26
IUPAC Name(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESC[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSCCOC(N)=O)C(=O)O)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H49N7O17S2/c1-18(37-25(43)11-8-20(31(51)52)41-35(58)42-21(32(53)54)9-12-27(45)46)7-10-26(44)38-23(16-28(47)48)30(50)39-22(15-19-5-3-2-4-6-19)29(49)40-24(33(55)56)17-61-60-14-13-59-34(36)57/h2-6,18,20-24H,7-17H2,1H3,(H2,36,57)(H,37,43)(H,38,44)(H,39,50)(H,40,49)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H2,41,42,58)/t18-,20+,21+,22+,23+,24+/m1/s1
InChIKeyBJZZOWDRCCPYNL-RMCGQVEASA-N
XLogP-1.14
TPSA396.35 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.94
LogP ≤ 5-1.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155066219
(2S)-2-[[(1S)-4-[[(1S)-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 89304833
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[1-[[(1R)-1-carboxy-2-[2-[(2R)-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 88900386
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146184816
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486202
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 10304407
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18237603
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 155138474) is (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSCCOC(N)=O)C(=O)O)NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is BJZZOWDRCCPYNL-RMCGQVEASA-N. The full InChI is InChI=1S/C35H49N7O17S2/c1-18(37-25(43)11-8-20(31(51)52)41-35(58)42-21(32(53)54)9-12-27(45)46)7-10-26(44)38-23(16-28(47)48)30(50)39-22(15-19-5-3-2-4-6-19)29(49)40-24(33(55)56)17-61-60-14-13-59-34(36)57/h2-6,18,20-24H,7-17H2,1H3,(H2,36,57)(H,37,43)(H,38,44)(H,39,50)(H,40,49)(H,45,46)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H2,41,42,58)/t18-,20+,21+,22+,23+,24+/m1/s1.
What are the key properties of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 903.94 g/mol, XLogP of -1.14, 30 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155138474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).